Materials Data on P4N3Cl11 by Materials Project
P4N3Cl11 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.58 Å. There are one shorter (2.00 Å) and one longer (2.02 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.57 Å. There are one shorter (2.00 Å) and two longer (2.01 Å) P–Cl bond lengths. In the third P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.56 Å. There are one shorter (2.00 Å) and two longer (2.01 Å) P–Cl bond lengths. In the fourth P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.58 Å. There are one shorter (2.00 Å) and one longer (2.03 Å) P–Cl bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. The Cl–Cl bond length is 3.16 Å. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. The Cl–Cl bond length is 3.55 Å. In the fourth Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Cl–Cl bond distances ranging from 3.11–3.35 Å. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1275797
- Report Number(s):
- mp-570583
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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